N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

C23H22N4O5 — CID 4904445

IUPACN-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCOCCCn1c(C(=O)Nc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21
InChIInChI=1S/C23H22N4O5/c1-14-5-3-8-27-20(14)25-21-16(23(27)29)12-17(26(21)9-4-10-30-2)22(28)24-15-6-7-18-19(11-15)32-13-31-18/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H,24,28)
InChIKeyNBWLPMXOYDSPEV-UHFFFAOYSA-N
MW434.45 g/mol
LogP2.98
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 4904445) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID4904445
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCOCCCn1c(C(=O)Nc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21
InChIInChI=1S/C23H22N4O5/c1-14-5-3-8-27-20(14)25-21-16(23(27)29)12-17(26(21)9-4-10-30-2)22(28)24-15-6-7-18-19(11-15)32-13-31-18/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H,24,28)
InChIKeyNBWLPMXOYDSPEV-UHFFFAOYSA-N
XLogP2.98
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 4904445) is N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is COCCCn1c(C(=O)Nc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is NBWLPMXOYDSPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-14-5-3-8-27-20(14)25-21-16(23(27)29)12-17(26(21)9-4-10-30-2)22(28)24-15-6-7-18-19(11-15)32-13-31-18/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 434.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 4904445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).